Molecule card · MolClass #22860

4518

4518: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

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Structure and identifiers

MolClass ID: 22860
InChIKey: PKRBQTKWOSQSTI-UHFFFAOYSA-N
Canonical SMILES: Cn4cnc(CCNC(=O)CN3C(=O)C(NCCc1ccccc1)=NC(=C3(c2ccccc2))Cl)c4
Standard InChI: InChI=1S/C26H27ClN6O2/c1-32-16-21(30-18-32)13-15-28-22(34)17-33-23(20-10-6-3-7-11-20)24(27)31-25(26(33)35)29-14-12-19-8-4-2-5-9-19/h2-11,16,18H,12-15,17H2,1H3,(H,28,34)(H,29,31)
Stored Murcko scaffold: n1c[nH]cc1CCN[CH]CN2[CH]C(=NC=C2c3ccccc3)NCCc4ccccc4

Registry normalization: MIGRATED_RAW. A registry entry does not establish drug approval or clinical use.

Molecules with the same Murcko scaffold

Exact matches to the stored ring-and-linker framework. Sharing a scaffold does not by itself establish activity or applicability to a model.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 7; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 11; CDK 2.12 · 2026-08-19
Topological polar surface area: 91.62 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 490.986 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.947; CDK 2.12 · 2026-08-19

Saved model predictions

Computational predictions, not experimental measurements or clinical guidance. Results depend on the model build; applicability indicates similarity to its training chemistry.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

Thrombin Molecule Binding
Dataset #14 · 4518